Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.
Official website : https://www.quantum-espresso.org
updated : 3 5 August 20232024
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Available Version
QuantumEspresso version 7.2 is available on Lanta. QuantumEspresso/7.2-libxc-6.1.0-cpu is used to run on CPU node, while QuantumEspresso/7.2-libxc-6.1.0-gpu is used to run on GPU node. Both module versions are linked to https://tddft.org/programs/libxc/
Version | Processing unit | Module name |
|---|---|---|
7.2 | CPU | QuantumESPRESSO/7.2-libxc-6.1.0-cpu |
GPU | QuantumESPRESSO/7.2-libxc-6.1.0-gpu |
1. Input file
The basic input files for running Quantum Espresso on Lanta are Quantum Espresso inputs and job submission script.
2. Job submission script
create a script using vi submit.sh command and specify the following details depending on computational resources you want to use.
2.1 Run Quantum Espresso on CPU node
| Code Block |
|---|
#!/bin/bash
#SBATCH -p compute # select the partition
#SBATCH --nodes=1 # define number of node
#SBATCH --ntasks-per-node=64 # define number of tasks per node
#SBATCH --cpus-per-task=1 # OMP threads
#SBATCH -t 2:00:00 # define reserve time
#SBATCH -J test_QE # define the job name
#SBATCH -A ltXXXXXX # define your project account
module purge
module load QuantumESPRESSO/7.2-libxc-6.1.0-cpu
mkdir -p /scratch/ltXXXXXX-YYYY/$USER/$SLURM_JOB_ID # change ltXXXXXX-YYYY to yours
export ESPRESSO_TMPDIR=/scratch/ltXXXXXX-YYYY/$USER/${SLURM_JOB_ID} # the location of the outdir
export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
export ESPRESSO_PSEUDO=./ # the location of pseudo potential
ulimit -s unlimited
srun --cpus-per-task=${SLURM_CPUS_PER_TASK} pw.x -inp ausurf.in > ausurf.out |
The script above using compute partition (-p compute), 1 node (-N 1) with 64 tasks per node (--ntasks-per-node=64), so the total CPUs core for this job is 64 (the number of tasks) x 1 (default CPU per task) = 64 cores. The account is set to ltXXXXXX (-A ltXXXXXX) that is subjected to change to your own account.
Please check ESPRESSO_TMPDIR regularly and deleted unwanted files since they can consumes large amount of space.
2.2 Run Quantum Espresso on GPU node
| Code Block |
|---|
#!/bin/bash
#SBATCH -p gpu # select the partition
#SBATCH --nodes=1 # define number of node
#SBATCH --ntasks-per-node=1 # define number of tasks per node
#SBATCH --gpus-per-node=1 # define number of gpus
#SBATCH --cpus-per-task=4 # OMP threads
#SBATCH -t 2:00:00 # define reserve time
#SBATCH -J test_QE # define the job name
#SBATCH -A ltXXXXXX # define your project account
module purge
module load QuantumESPRESSO/7.2-libxc-6.1.0-gpu
mkdir -p /scratch/ltXXXXXX-YYYY/$USER/$SLURM_JOB_ID # change ltXXXXXX-YYYY to yours
export ESPRESSO_TMPDIR=/scratch/ltXXXXXX-YYYY/$USER/${SLURM_JOB_ID} # the location of the outdir
export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
export ESPRESSO_PSEUDO=./ # the location of pseudo potential
ulimit -s unlimited
srun --cpus-per-task=${SLURM_CPUS_PER_TASK} pw.x -inp ausurf.in > ausurf.out |
...
| Info |
|---|
the number of MPI ranks (ntasks) should equal to the number of GPUs ( ntasks-per-node = gpus-per-node) |
3. Job submission
using sbatch submit.sh command to submit the job to the queuing system.